Modeling single and double walled Graphene Functionalization

Abstract

Graphene is the two dimensional allotrope form of Carbon having uncommon crystal structure and has risen as an energizing leading material as a result of surprising band-gap structure. By tuning the band gap and coming about work capacity of zero band gap graphene can be the most encouraging conducting material. To accomplish the ideal properties and result we used Borane (BH3) for tuning the band gap of single and bilayer graphene utilizing adsorption strategies by applying Quantum Chemical DFT studies to improve its electrical and optical properties. Band gap and density of state along with electrical conductivity have been calculated using GGA, Perdew–Burke-Ernzerh of (PBE) basis set. Maximum variation in band gap value was achieved for physisorption at edge position on single layer graphene whereas bilayer graphene did not show any change in band gap value revealing that single layer graphene is electrical more conductive than double layer graphene. Adsorption of borane indicated that it significantly effects the electronic properties of single layer graphene as compared to bilayer graphene having zero band gap value. Chemisorption of BH3 at edge position of single layered graphene` resulted in enhance electrical conductivity attributed to lower band gap and higher electron transfer from valence band to conduction band. The main reason is to study the computational properties, characteristics and try to develop the methods that enhance the properties of Graphene electronically. The ability to induce an energy band gap in single and bilayer graphene is an important development in graphene science and opens up potential applications in electronics and photonic.